@anunesalves@LatinXChem@icesi@AndresMEscorcia About IC50 for compound 1, there is no data reported. The authors of the experimental work indicate that they could not obtain enough amount of this compound from its source (M. litseifolia) to asses IC50.
@anunesalves@LatinXChem@icesi@AndresMEscorcia Hi! Thanks for your interest in my work.
Compounds 2-4 have in common that their E-coumaroyl group forms a hydrogen bond interaction with Asp1279 and they also form pi-pi interaction with Trp1369.
@dtc2lab@LatinXChem@icesi@AndresMEscorcia Hi, thanks for your interest!
Yes, we are working on it, we will run classical all-atom MD simulations and apply the MMPB/GBSA method
@DGRbio @LatinXChem@icesi@AndresMEscorcia Hi, thanks for your interest in my work!
We will run classical all-atom MD simulations and then apply the MMPB/GBSA method.
Hello @LatinXChem, I'm Juan Manuel Revelo Galvez, an undergrad student at @icesi, and this is my work ‘Molecular Dynamics Study of the Role of Residue 187 in the Product Specificity of Germacradien-11-ol Synthase, with @AndresMEscorcia. #LatinXChem22#LXChemBio#BIO063